1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C35H34F8N2O6S — CID 118217801

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H34F8N2O6S/c1-22(46)44-16-13-23(14-17-44)31(47)45-18-15-32(21-45,52(48,49)29-10-7-27(36)8-11-29)25-3-5-26(6-4-25)33(34(38,39)40,35(41,42)43)51-20-24-19-28(37)9-12-30(24)50-2/h3-12,19,23H,13-18,20-21H2,1-2H3/t32-/m0/s1
InChIKeyWSKBQXKGXNRHNQ-YTTGMZPUSA-N
MW762.72 g/mol
LogP6.67
Rot. Bonds9

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118217801) has the molecular formula C35H34F8N2O6S and a molecular weight of 762.72 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID118217801
Molecular FormulaC35H34F8N2O6S
Molecular Weight762.72 g/mol
Exact Mass762.20
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H34F8N2O6S/c1-22(46)44-16-13-23(14-17-44)31(47)45-18-15-32(21-45,52(48,49)29-10-7-27(36)8-11-29)25-3-5-26(6-4-25)33(34(38,39)40,35(41,42)43)51-20-24-19-28(37)9-12-30(24)50-2/h3-12,19,23H,13-18,20-21H2,1-2H3/t32-/m0/s1
InChIKeyWSKBQXKGXNRHNQ-YTTGMZPUSA-N
XLogP6.67
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118217801) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is COc1ccc(F)cc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is WSKBQXKGXNRHNQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34F8N2O6S/c1-22(46)44-16-13-23(14-17-44)31(47)45-18-15-32(21-45,52(48,49)29-10-7-27(36)8-11-29)25-3-5-26(6-4-25)33(34(38,39)40,35(41,42)43)51-20-24-19-28(37)9-12-30(24)50-2/h3-12,19,23H,13-18,20-21H2,1-2H3/t32-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 762.72 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).